Using Cambridge sequential total energy package method based on the
density functional theory, we investigated the site preference and
alloying effect of Re atoms in the 100 (010) edge dislocation cores in
Ni3Al. Due to the introduction of a Re atom, the energetic and
electronic structure of dislocation core systems have been changed a
lot. The binding energy results suggest Re atom prefers Al site,
especially the centre site in the centre-Al system, which can be
explained by the results of Mulliken orbital population and density of
states. When Re atom occupies the centre site in the centre-Al system,
the DC system has the highest stability and stronger bonds formed
between the Re atom and its nearest neighbouring atom due to
hybridization of the Re-5d and Ni-3d orbitals.